5-[(4-but-3-en-2-ylanilino)methyl]-2-(3-ethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C24H25N5O — CID 91091820

IUPAC5-[(4-but-3-en-2-ylanilino)methyl]-2-(3-ethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESC=CC(C)c1ccc(NCc2cc(=O)n3[nH]c(-c4cccc(CC)c4)nc3n2)cc1
InChIInChI=1S/C24H25N5O/c1-4-16(3)18-9-11-20(12-10-18)25-15-21-14-22(30)29-24(26-21)27-23(28-29)19-8-6-7-17(5-2)13-19/h4,6-14,16,25H,1,5,15H2,2-3H3,(H,26,27,28)
InChIKeyGMKDKTFAGAUBDT-UHFFFAOYSA-N
MW399.50 g/mol
LogP4.55
Rot. Bonds7

About 5-[(4-but-3-en-2-ylanilino)methyl]-2-(3-ethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[(4-but-3-en-2-ylanilino)methyl]-2-(3-ethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 91091820) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is 5-[(4-but-3-en-2-ylanilino)methyl]-2-(3-ethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(4-but-3-en-2-ylanilino)methyl]-2-(3-ethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID91091820
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC Name5-[(4-but-3-en-2-ylanilino)methyl]-2-(3-ethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESC=CC(C)c1ccc(NCc2cc(=O)n3[nH]c(-c4cccc(CC)c4)nc3n2)cc1
InChIInChI=1S/C24H25N5O/c1-4-16(3)18-9-11-20(12-10-18)25-15-21-14-22(30)29-24(26-21)27-23(28-29)19-8-6-7-17(5-2)13-19/h4,6-14,16,25H,1,5,15H2,2-3H3,(H,26,27,28)
InChIKeyGMKDKTFAGAUBDT-UHFFFAOYSA-N
XLogP4.55
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-but-3-en-2-ylanilino)methyl]-2-(3-ethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(4-but-3-en-2-ylanilino)methyl]-2-(3-ethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 91091820) is 5-[(4-but-3-en-2-ylanilino)methyl]-2-(3-ethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(4-but-3-en-2-ylanilino)methyl]-2-(3-ethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(4-but-3-en-2-ylanilino)methyl]-2-(3-ethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is C=CC(C)c1ccc(NCc2cc(=O)n3[nH]c(-c4cccc(CC)c4)nc3n2)cc1.
What is the InChIKey of 5-[(4-but-3-en-2-ylanilino)methyl]-2-(3-ethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is GMKDKTFAGAUBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O/c1-4-16(3)18-9-11-20(12-10-18)25-15-21-14-22(30)29-24(26-21)27-23(28-29)19-8-6-7-17(5-2)13-19/h4,6-14,16,25H,1,5,15H2,2-3H3,(H,26,27,28).
What are the key properties of 5-[(4-but-3-en-2-ylanilino)methyl]-2-(3-ethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(4-but-3-en-2-ylanilino)methyl]-2-(3-ethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 399.50 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-but-3-en-2-ylanilino)methyl]-2-(3-ethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 91091820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).